2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid

C30H26N2O4S — CID 135062758

IUPAC2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(C)(C)C(=O)O)cc3)c3cc(-c4ccccc4)cnc32)cc1
InChIInChI=1S/C30H26N2O4S/c1-20-9-15-25(16-10-20)37(35,36)32-19-27(22-11-13-24(14-12-22)30(2,3)29(33)34)26-17-23(18-31-28(26)32)21-7-5-4-6-8-21/h4-19H,1-3H3,(H,33,34)
InChIKeyAXQPWUGQYJATBP-UHFFFAOYSA-N
MW510.62 g/mol
LogP6.28
Rot. Bonds6

About 2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid

2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid (PubChem CID 135062758) has the molecular formula C30H26N2O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
PubChem CID135062758
Molecular FormulaC30H26N2O4S
Molecular Weight510.62 g/mol
Exact Mass510.16
IUPAC Name2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(C)(C)C(=O)O)cc3)c3cc(-c4ccccc4)cnc32)cc1
InChIInChI=1S/C30H26N2O4S/c1-20-9-15-25(16-10-20)37(35,36)32-19-27(22-11-13-24(14-12-22)30(2,3)29(33)34)26-17-23(18-31-28(26)32)21-7-5-4-6-8-21/h4-19H,1-3H3,(H,33,34)
InChIKeyAXQPWUGQYJATBP-UHFFFAOYSA-N
XLogP6.28
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
5-[3-methyl-4-(1-methylpiperidin-4-yl)phenyl]-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 175088289
tert-butyl 4-[4-[3-(1-benzylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 118523915
4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648845
1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
CID 90239025
N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175087120
methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate
CID 70964810
tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 90035157
N,N-dimethyl-4-[5-(7-methyl-2,3-dihydro-1H-isoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175138514
2-amino-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59700180
methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
CID 59699712
5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide
CID 89332334

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid (CID 135062758) is 2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(C)(C)C(=O)O)cc3)c3cc(-c4ccccc4)cnc32)cc1.
What is the InChIKey of 2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid?
The InChIKey is AXQPWUGQYJATBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4S/c1-20-9-15-25(16-10-20)37(35,36)32-19-27(22-11-13-24(14-12-22)30(2,3)29(33)34)26-17-23(18-31-28(26)32)21-7-5-4-6-8-21/h4-19H,1-3H3,(H,33,34).
What are the key properties of 2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid?
2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid has a molecular weight of 510.62 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 135062758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).